bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);triethylazanium;ytterbium(3+);trihydrate

C30H34N5O11Yb — CID 139160514

IUPACbis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);triethylazanium;ytterbium(3+);trihydrate
SMILESCC[NH+](CC)CC.O.O.O.O=C([O-])c1cccc(-c2cccc(C(=O)[O-])n2)n1.O=C([O-])c1cccc(-c2cccc(C(=O)[O-])n2)n1.[Yb+3]
InChIInChI=1S/2C12H8N2O4.C6H15N.3H2O.Yb/c2*15-11(16)9-5-1-3-7(13-9)8-4-2-6-10(14-8)12(17)18;1-4-7(5-2)6-3;;;;/h2*1-6H,(H,15,16)(H,17,18);4-6H2,1-3H3;3*1H2;/q;;;;;;+3/p-3
InChIKeyPBATWBMGFWTHCX-UHFFFAOYSA-K
MW813.67 g/mol
LogP-4.80
Rot. Bonds9

About bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);triethylazanium;ytterbium(3+);trihydrate

bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);triethylazanium;ytterbium(3+);trihydrate (PubChem CID 139160514) has the molecular formula C30H34N5O11Yb and a molecular weight of 813.67 g/mol. Its IUPAC name is bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);triethylazanium;ytterbium(3+);trihydrate.

Molecular Properties

Compound Namebis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);triethylazanium;ytterbium(3+);trihydrate
PubChem CID139160514
Molecular FormulaC30H34N5O11Yb
Molecular Weight813.67 g/mol
Exact Mass814.16
IUPAC Namebis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);triethylazanium;ytterbium(3+);trihydrate
SMILESCC[NH+](CC)CC.O.O.O.O=C([O-])c1cccc(-c2cccc(C(=O)[O-])n2)n1.O=C([O-])c1cccc(-c2cccc(C(=O)[O-])n2)n1.[Yb+3]
InChIInChI=1S/2C12H8N2O4.C6H15N.3H2O.Yb/c2*15-11(16)9-5-1-3-7(13-9)8-4-2-6-10(14-8)12(17)18;1-4-7(5-2)6-3;;;;/h2*1-6H,(H,15,16)(H,17,18);4-6H2,1-3H3;3*1H2;/q;;;;;;+3/p-3
InChIKeyPBATWBMGFWTHCX-UHFFFAOYSA-K
XLogP-4.80
TPSA311.02 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.67
LogP ≤ 5-4.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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Launch Full Analysis

Related Compounds

methanol;bis(6-(6-pyridin-2-yl-2-pyridinyl)pyridine-2-carboxylate);bis(terbium(3+));tetrakis((Z)-1,1,1-trifluoro-4-oxopent-2-en-2-olate)
CID 139140582
Bis(6-[6-carboxylato-4-(trifluoromethyl)-2-pyridinyl]-4-(trifluoromethyl)pyridine-2-carboxylate);terbium(3+);triethylazanium
CID 139159726
Erbium(3+);tris(pyridine-2,6-dicarboxylate);pentakis(triethylazanium);bis(trifluoromethanesulfonate)
CID 168343990
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)
CID 134817533
6-[[4-[[6-(Dihydroxymethyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(4+)
CID 134817534
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium
CID 134817536
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium
CID 134817537
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)
CID 134817538
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium
CID 134817539
6-[[4-[[6-(Dihydroxymethyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)
CID 134817542
6-[[4-[(6-Carboxy-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium
CID 135567231
6-[[4-[[6-(Dihydroxymethyl)-2-pyridinyl]methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid;terbium(3+)
CID 135567436

Frequently Asked Questions

What is the IUPAC name of bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);triethylazanium;ytterbium(3+);trihydrate?
The IUPAC name of bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);triethylazanium;ytterbium(3+);trihydrate (CID 139160514) is bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);triethylazanium;ytterbium(3+);trihydrate.
What is the SMILES notation for bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);triethylazanium;ytterbium(3+);trihydrate?
The canonical SMILES for bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);triethylazanium;ytterbium(3+);trihydrate is CC[NH+](CC)CC.O.O.O.O=C([O-])c1cccc(-c2cccc(C(=O)[O-])n2)n1.O=C([O-])c1cccc(-c2cccc(C(=O)[O-])n2)n1.[Yb+3].
What is the InChIKey of bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);triethylazanium;ytterbium(3+);trihydrate?
The InChIKey is PBATWBMGFWTHCX-UHFFFAOYSA-K. The full InChI is InChI=1S/2C12H8N2O4.C6H15N.3H2O.Yb/c2*15-11(16)9-5-1-3-7(13-9)8-4-2-6-10(14-8)12(17)18;1-4-7(5-2)6-3;;;;/h2*1-6H,(H,15,16)(H,17,18);4-6H2,1-3H3;3*1H2;/q;;;;;;+3/p-3.
What are the key properties of bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);triethylazanium;ytterbium(3+);trihydrate?
bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);triethylazanium;ytterbium(3+);trihydrate has a molecular weight of 813.67 g/mol, XLogP of -4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis(6-(6-carboxylato-2-pyridinyl)pyridine-2-carboxylate);triethylazanium;ytterbium(3+);trihydrate is sourced from PubChem (CID 139160514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).